3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide

C5H10F3NO3S — CID 61491401

IUPAC3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)4-12-2-1-3-13(9,10)11/h1-4H2,(H2,9,10,11)
InChIKeyVVYDXKAGWJTIRX-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.24
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide

3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide (PubChem CID 61491401) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide
PubChem CID61491401
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Name3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c6-5(7,8)4-12-2-1-3-13(9,10)11/h1-4H2,(H2,9,10,11)
InChIKeyVVYDXKAGWJTIRX-UHFFFAOYSA-N
XLogP0.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide (CID 61491401) is 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide is NS(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide?
The InChIKey is VVYDXKAGWJTIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO3S/c6-5(7,8)4-12-2-1-3-13(9,10)11/h1-4H2,(H2,9,10,11).
What are the key properties of 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide?
3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide has a molecular weight of 221.20 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propane-1-sulfonamide is sourced from PubChem (CID 61491401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).